Information card for entry 4314091

Structure parameters

• Chemical name: 1',1'''-bis((R)-2-phenylbutyl)-1,1''- biferrocenium pentaiodide
• Formula: C40 H42 Fe2 I5
• Calculated formula: C40 H42 Fe2 I5
• SMILES: I[I-]I.II.[Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)[c]12[cH]3[Fe]49%10%11%12%131([cH]3[cH]4[cH]29)[c]1([cH]%13[cH]%12[cH]%11[cH]%101)C[C@@H](CC)c1ccccc1)[c]1([cH]8[cH]7[cH]6[cH]51)C[C@@H](CC)c1ccccc1
• Title of publication: Mixed-Valence State of Optically Active 1',1'''-Bis(2-phenylbutyl)-1,1''-biferrocenium Pentaiodide: Effects of Cation Symmetry and Intermolecular Interaction on Trapped-/Detrapped-Valence States
• Authors of publication: Takashi Oda; Satoru Nakashima; Tsutomu Okuda
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 5376 - 5383
• a: 12.013 ± 0.0002 Å
• b: 10.931 ± 0.0002 Å
• c: 16.879 ± 0.0004 Å
• α: 90°
• β: 110.486 ± 0.001°
• γ: 90°
• Cell volume: 2076.28 ± 0.07 ų
• Cell temperature: 293 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for all reflections included in the refinement: 0.065
• Goodness-of-fit parameter for all reflections included in the refinement: 6.129
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No